2-[3-(difluoromethyl)-2-methoxy-6-nitro-4-pyridinyl]acetic acid

C9H8F2N2O5 — CID 133099947

IUPAC2-[3-(difluoromethyl)-2-methoxy-6-nitro-4-pyridinyl]acetic acid
SMILESCOc1nc([N+](=O)[O-])cc(CC(=O)O)c1C(F)F
InChIInChI=1S/C9H8F2N2O5/c1-18-9-7(8(10)11)4(3-6(14)15)2-5(12-9)13(16)17/h2,8H,3H2,1H3,(H,14,15)
InChIKeyPYZNJBRVNCTSCJ-UHFFFAOYSA-N
MW262.17 g/mol
LogP1.56
Rot. Bonds5

About 2-[3-(difluoromethyl)-2-methoxy-6-nitro-4-pyridinyl]acetic acid

2-[3-(difluoromethyl)-2-methoxy-6-nitro-4-pyridinyl]acetic acid (PubChem CID 133099947) has the molecular formula C9H8F2N2O5 and a molecular weight of 262.17 g/mol. Its IUPAC name is 2-[3-(difluoromethyl)-2-methoxy-6-nitro-4-pyridinyl]acetic acid.

Molecular Properties

Compound Name2-[3-(difluoromethyl)-2-methoxy-6-nitro-4-pyridinyl]acetic acid
PubChem CID133099947
Molecular FormulaC9H8F2N2O5
Molecular Weight262.17 g/mol
Exact Mass262.04
IUPAC Name2-[3-(difluoromethyl)-2-methoxy-6-nitro-4-pyridinyl]acetic acid
SMILESCOc1nc([N+](=O)[O-])cc(CC(=O)O)c1C(F)F
InChIInChI=1S/C9H8F2N2O5/c1-18-9-7(8(10)11)4(3-6(14)15)2-5(12-9)13(16)17/h2,8H,3H2,1H3,(H,14,15)
InChIKeyPYZNJBRVNCTSCJ-UHFFFAOYSA-N
XLogP1.56
TPSA102.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.17
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[5-(difluoromethyl)-6-methoxy-4-nitro-2-pyridinyl]acetic acid
CID 133098992
ethyl 3-(difluoromethyl)-2-methoxy-6-nitropyridine-4-carboxylate
CID 133099289
2-[6-(difluoromethyl)-2-methoxy-5-nitro-3-pyridinyl]acetic acid
CID 118803866
2-[6-(difluoromethyl)-2-methoxy-4-nitro-3-pyridinyl]acetic acid
CID 133099793
3-bromo-4-(difluoromethyl)-2-methoxy-6-nitropyridine
CID 130068676
2-[4-bromo-2-(difluoromethyl)-6-nitro-3-pyridinyl]acetic acid
CID 118806238
2-[4-cyano-3-(difluoromethyl)-6-nitro-2-pyridinyl]acetic acid
CID 133106698
2-[4-(difluoromethyl)-6-nitro-2-pyridinyl]acetic acid
CID 118829209
methyl 3-(difluoromethyl)-4-fluoro-6-nitropyridine-2-carboxylate
CID 133104560
[2-(difluoromethyl)-6-methoxy-5-nitro-3-pyridinyl]methanol
CID 118832128
[3-(difluoromethyl)-6-fluoro-2-methoxy-4-pyridinyl]methanol
CID 130080748
[3-(difluoromethyl)-2-methyl-6-nitro-4-pyridinyl]methanamine
CID 130088155

Frequently Asked Questions

What is the IUPAC name of 2-[3-(difluoromethyl)-2-methoxy-6-nitro-4-pyridinyl]acetic acid?
The IUPAC name of 2-[3-(difluoromethyl)-2-methoxy-6-nitro-4-pyridinyl]acetic acid (CID 133099947) is 2-[3-(difluoromethyl)-2-methoxy-6-nitro-4-pyridinyl]acetic acid.
What is the SMILES notation for 2-[3-(difluoromethyl)-2-methoxy-6-nitro-4-pyridinyl]acetic acid?
The canonical SMILES for 2-[3-(difluoromethyl)-2-methoxy-6-nitro-4-pyridinyl]acetic acid is COc1nc([N+](=O)[O-])cc(CC(=O)O)c1C(F)F.
What is the InChIKey of 2-[3-(difluoromethyl)-2-methoxy-6-nitro-4-pyridinyl]acetic acid?
The InChIKey is PYZNJBRVNCTSCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F2N2O5/c1-18-9-7(8(10)11)4(3-6(14)15)2-5(12-9)13(16)17/h2,8H,3H2,1H3,(H,14,15).
What are the key properties of 2-[3-(difluoromethyl)-2-methoxy-6-nitro-4-pyridinyl]acetic acid?
2-[3-(difluoromethyl)-2-methoxy-6-nitro-4-pyridinyl]acetic acid has a molecular weight of 262.17 g/mol, XLogP of 1.56, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(difluoromethyl)-2-methoxy-6-nitro-4-pyridinyl]acetic acid is sourced from PubChem (CID 133099947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).